2-[2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

• ChemBase ID: 205617
• Molecular Formular: C25H22N2O7
• Molecular Mass: 462.45138
• Monoisotopic Mass: 462.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C25H22N2O7/c1-13-16-8-18-20(33-14(2)24(18)15-6-4-3-5-7-15)10-19(16)34-25(32)17(13)9-21(28)26-11-22(29)27-12-23(30)31/h3-8,10H,9,11-12H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: GLFXOUSUKUYWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164261527
• PubChem CID: 1774356

CALCULATED PROPERTIES

• Acid pKa: 3.594934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.50226974
• LogD (pH = 7.4): -1.9468291
• Log P: 1.3979752
• Molar Refractivity: 121.1881 cm^3
• Polarizability: 48.61183 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds